disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid

C15H16Na2O8S — CID 173197919

IUPACdisodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)c(O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C15H14O8S.2Na.2H/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17;;;;/h3-7,16-17H,1-2H3,(H,19,20,21);;;;/q;2*+1;2*-1
InChIKeyPGDRFGPOYNRJGH-UHFFFAOYSA-N
MW402.33 g/mol
LogP-4.17
Rot. Bonds5

About disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid

disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid (PubChem CID 173197919) has the molecular formula C15H16Na2O8S and a molecular weight of 402.33 g/mol. Its IUPAC name is disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
PubChem CID173197919
Molecular FormulaC15H16Na2O8S
Molecular Weight402.33 g/mol
Exact Mass402.04
IUPAC Namedisodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)c(O)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C15H14O8S.2Na.2H/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17;;;;/h3-7,16-17H,1-2H3,(H,19,20,21);;;;/q;2*+1;2*-1
InChIKeyPGDRFGPOYNRJGH-UHFFFAOYSA-N
XLogP-4.17
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 5-4.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
CID 23678865
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
CID 23208531
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
[4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxyphenyl] hydrogen sulfite
CID 174840086
3,4-dihydroxy-2-methoxy-5-(4-methoxy-2-sulfobenzoyl)benzenesulfonic acid
CID 174815136
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid?
The IUPAC name of disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid (CID 173197919) is disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid.
What is the SMILES notation for disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid?
The canonical SMILES for disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid is COc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)c(O)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid?
The InChIKey is PGDRFGPOYNRJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8S.2Na.2H/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17;;;;/h3-7,16-17H,1-2H3,(H,19,20,21);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid?
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid has a molecular weight of 402.33 g/mol, XLogP of -4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 173197919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).